Crystallography Open Database

Information card for entry 1572555

Preview

Coordinates	1572555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 Fe N4
Calculated formula	C44 H56 Fe N4
SMILES	C(c1ccccc1)(=N[Fe](N=C(C(C)(C)C)c1ccccc1)(N=C(C(C)(C)C)c1ccccc1)N=C(C(C)(C)C)c1ccccc1)C(C)(C)C
Title of publication	A homoleptic Fe(iv) ketimide complex with a low-lying excited state.
Authors of publication	Hertler, Phoebe R.; Sauza-de la Vega, Arturo; Darù, Andrea; Sarkar, Arup; Lewis, Richard A.; Wu, Guang; Gagliardi, Laura; Hayton, Trevor W.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	40
Pages of publication	16559 - 16566
a	23.042 ± 0.006 Å
b	9.565 ± 0.003 Å
c	21.412 ± 0.008 Å
α	90°
β	121.565 ± 0.005°
γ	90°
Cell volume	4021 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.381
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296426 (current)	2024-12-06	cif/ Updating files of 1572554, 1572555, 1572556 Original log message: Adding full bibliography for 1572554--1572556.cif.	1572555.cif
294701	2024-09-11	cif/ Adding structures of 1572554, 1572555, 1572556 via cif-deposit CGI script.	1572555.cif